Cyclohexanol (CHEM003720)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (2)XML
Record Information
Version1.0
Creation Date2014-09-11 05:15:32 UTC
Update Date2016-10-28 10:01:28 UTC
Accession NumberCHEM003720
Identification
Common NameCyclohexanol
ClassSmall Molecule
DescriptionMonohydroxy derivatives of cyclohexanes that contain the general formula R-C6H11O. They have a camphorlike odor and are used in making soaps, insecticides, germicides, dry cleaning, and plasticizers.
Contaminant Sources
  • Clean Air Act Chemicals
  • Disinfection Byproducts
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Cosmetic Toxin
  • Food Toxin
  • Household Toxin
  • Insecticide
  • Organic Compound
  • Pesticide
  • Plasticizer
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-CyclohexanolChEBI
Cyclohexan-1-olChEBI
Cyclohexyl alcoholChEBI
HexahydrophenolChEBI
HexalinChEBI
HydrophenolChEBI
HydroxycyclohexaneChEBI
CyclohexanolsMeSH
Chemical FormulaC6H12O
Average Molecular Mass100.159 g/mol
Monoisotopic Mass100.089 g/mol
CAS Registry Number108-93-0
IUPAC Namecyclohexanol
Traditional Namecyclohexanol
SMILESOC1CCCCC1
InChI IdentifierInChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
InChI KeyHPXRVTGHNJAIIH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point25.4°C
Boiling Point160.8°C
Solubility4.2E+004 mg/L (at 10°C)
Predicted Properties
PropertyValueSource
Water Solubility17.2 g/LALOGPS
logP1.35ALOGPS
logP1.28ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)18.18ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.28 m³·mol⁻¹ChemAxon
Polarizability11.94 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-366e255469d84fceed6eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-6f29b4ae6194ec13d2c2Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0aou-9000000000-42b2d912cef44647480dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-f39d1dfb175a6355d672Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-1539ec971ec7835b58feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-9700000000-ae98e59480b187853035Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-9300000000-ad7bb23c95dc628dd211Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-6905c8d5dd98e0e757a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-a7ca1a2e535fafca92bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-92c26bbdf488a16a526bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00l2-9000000000-00ba42af5fc8b549665eSpectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-1555bf67071e24eae0d6Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB03703
HMDB IDHMDB0174748
FooDB IDFDB003415
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCYCLOHEXANOL
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCyclohexanol
Chemspider IDNot Available
ChEBI ID18099
PubChem Compound ID7966
Kegg Compound IDC00854
YMDB IDYMDB01398
ECMDB IDM2MDB005010
References
Synthesis Reference

Raymond J. Duggan, “Process for preparing cyclohexanone from cyclohexanol.” U.S. Patent US3974221, issued June, 1942.

MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11682644
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23825601